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| SMILES: | O=C/1Nc2c(cccc2)\C\1=C(\O)/C(=O)NCCCCCC(O)=O |
| InChI: | InChI=1/C16H18N2O5/c19-12(20)8-2-1-5-9-17-16(23)14(21)13-10-6-3-4-7-11(10)18-15(13)22/h3-4,6-7,21H,1-2,5,8-9H2,(H,17,23)(H,18,22)(H,19,20)/b14-13+ |
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Potential Energy Epot(MMFF94)=63.9305 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.329 g/mol | logS: -2.5545 | SlogP: 1.669 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0077328 | Sterimol/B1: 2.50389 | Sterimol/B2: 2.5099 | Sterimol/B3: 2.61246 | |||
| Sterimol/B4: 6.25286 | Sterimol/L: 20.9455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.574 | Positive charged surface: 381.662 | Negative charged surface: 190.911 | Volume: 293.375 | |||
| Hydrophobic surface: 344.801 | Hydrophilic surface: 227.773 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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